Data quality metrics extracted from 9n5c.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "80fb478e27107409e6a0d303772d8aab",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 162.638,
    "b": 222.985,
    "c": 192.256,
    "alpha": 90.00,
    "beta": 98.55,
    "gamma": 90.00
  },
  "wavelengths": [0.98400],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.77,3.53],
    "number_observations": 636204,
    "number_observations_unique": 82990,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.514
      },
      {
        "type": "R(meas)",
        "value": 0.551
      },
      {
        "type": "R(pim)",
        "value": 0.199
      },
      {
        "type": "I/SigI",
        "value": 5.2
      },
      {
        "type": "Completeness",
        "value": 99.9
      },
      {
        "type": "Redundancy",
        "value": 7.7
      },
      {
        "type": "CC(1/2)",
        "value": 0.985
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.60,3.53],
      "number_observations": 34852,
      "number_observations_unique": 4521,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 5.842
        },
        {
          "type": "R(meas)",
          "value": 6.262
        },
        {
          "type": "R(pim)",
          "value": 2.249
        },
        {
          "type": "I/SigI",
          "value": 0.5
        },
        {
          "type": "Redundancy",
          "value": 7.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.234
        }
      ]
    }
  ]

}
  

Table 1 generated from MXLIMS-JSON (via JavaScript):


Binned data generated from MXLIMS-JSON (via JavaScript):